2-cyclopropyl-4-hydroxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrimidine-5-carboxamide

• ChemBase ID: 716951
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: n1c(c(C(=O)NCCSCc2c(nc[nH]2)C)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H19N5O2S/c1-9-12(19-8-18-9)7-23-5-4-16-14(21)11-6-17-13(10-2-3-10)20-15(11)22/h6,8,10H,2-5,7H2,1H3,(H,16,21)(H,18,19)(H,17,20,22)
• InChIKey: JXRWBJDZQJSYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.898351
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5208404
• LogD (pH = 7.4): 1.3298851
• Log P: 1.3815898
• Molar Refractivity: 90.3809 cm^3
• Polarizability: 33.519497 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.5
• LOG S: -2.06
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 7